data_30388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of cysteine-rich calcium bound domains of very low density lipoprotein receptor ; _BMRB_accession_number 30388 _BMRB_flat_file_name bmr30388.str _Entry_type original _Submission_date 2017-12-21 _Accession_date 2017-12-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banerjee K. . . 2 Gruschus J. M. . 3 Tjandra N. . . 4 Yakovlev S. . . 5 Medved L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 587 "13C chemical shifts" 403 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-10 original BMRB . stop_ _Original_release_date 2018-05-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of cysteine-rich calcium bound domains of very low density lipoprotein receptor ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banerjee K. . . 2 Gruschus J. M. . 3 Tjandra N. . . 4 Yakovlev S. . . 5 Medved L. . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Very low-density lipoprotein receptor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_CA 'entity_2, 2' $entity_CA 'entity_2, 3' $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13175.093 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; KTCAESDFVCNNGQCVPSRW KCDGDPDCEDGSDESPEQCH MRTCRIHEISCGAHSTQCIP VSWRCDGENDCDSGEDEENC GNITCSPDEFTCSSGRCISR NFVCNGQDDCSDGSDELDCA P ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 THR 3 CYS 4 ALA 5 GLU 6 SER 7 ASP 8 PHE 9 VAL 10 CYS 11 ASN 12 ASN 13 GLY 14 GLN 15 CYS 16 VAL 17 PRO 18 SER 19 ARG 20 TRP 21 LYS 22 CYS 23 ASP 24 GLY 25 ASP 26 PRO 27 ASP 28 CYS 29 GLU 30 ASP 31 GLY 32 SER 33 ASP 34 GLU 35 SER 36 PRO 37 GLU 38 GLN 39 CYS 40 HIS 41 MET 42 ARG 43 THR 44 CYS 45 ARG 46 ILE 47 HIS 48 GLU 49 ILE 50 SER 51 CYS 52 GLY 53 ALA 54 HIS 55 SER 56 THR 57 GLN 58 CYS 59 ILE 60 PRO 61 VAL 62 SER 63 TRP 64 ARG 65 CYS 66 ASP 67 GLY 68 GLU 69 ASN 70 ASP 71 CYS 72 ASP 73 SER 74 GLY 75 GLU 76 ASP 77 GLU 78 GLU 79 ASN 80 CYS 81 GLY 82 ASN 83 ILE 84 THR 85 CYS 86 SER 87 PRO 88 ASP 89 GLU 90 PHE 91 THR 92 CYS 93 SER 94 SER 95 GLY 96 ARG 97 CYS 98 ILE 99 SER 100 ARG 101 ASN 102 PHE 103 VAL 104 CYS 105 ASN 106 GLY 107 GLN 108 ASP 109 ASP 110 CYS 111 SER 112 ASP 113 GLY 114 SER 115 ASP 116 GLU 117 LEU 118 ASP 119 CYS 120 ALA 121 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens VLDLR stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '350 uM [U-99% 15N] VLDLR, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 350 uM '[U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '250 uM [U-99% 13C; U-99% 15N] VLDLR, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '250 uM [U-99% 13C; U-99% 15N] VLDLR, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.2 . pH pressure 760 . mmHg temperature 306.5 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.2 . pH pressure 760 . mmHg temperature 306.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS C C 178.51 . 1 2 1 1 LYS CA C 59.47 . 1 3 1 1 LYS CB C 33.10 . 1 4 1 1 LYS CG C 24.47 . 1 5 1 1 LYS CD C 28.95 . 1 6 1 1 LYS CE C 41.37 . 1 7 2 2 THR H H 8.23 . 1 8 2 2 THR HA H 4.30 . 1 9 2 2 THR HB H 4.11 . 1 10 2 2 THR HG2 H 1.19 . 1 11 2 2 THR C C 173.30 . 1 12 2 2 THR CA C 61.68 . 1 13 2 2 THR CB C 69.91 . 1 14 2 2 THR CG2 C 21.62 . 1 15 2 2 THR N N 116.97 . 1 16 3 3 CYS H H 8.45 . 1 17 3 3 CYS HA H 4.72 . 1 18 3 3 CYS HB2 H 3.37 . . 19 3 3 CYS HB3 H 2.71 . . 20 3 3 CYS C C 173.45 . 1 21 3 3 CYS CA C 54.32 . 1 22 3 3 CYS CB C 40.17 . 1 23 3 3 CYS N N 122.55 . 1 24 4 4 ALA H H 8.91 . 1 25 4 4 ALA HA H 4.40 . 1 26 4 4 ALA HB H 1.35 . 1 27 4 4 ALA C C 180.29 . 1 28 4 4 ALA CA C 51.29 . 1 29 4 4 ALA CB C 20.11 . 1 30 4 4 ALA N N 126.53 . 1 31 5 5 GLU H H 8.92 . 1 32 5 5 GLU HA H 3.98 . 1 33 5 5 GLU HB2 H 2.01 . . 34 5 5 GLU HB3 H 2.01 . . 35 5 5 GLU HG2 H 2.30 . . 36 5 5 GLU HG3 H 2.30 . . 37 5 5 GLU C C 177.04 . 1 38 5 5 GLU CA C 59.30 . 1 39 5 5 GLU CB C 29.15 . 1 40 5 5 GLU CG C 36.26 . 1 41 5 5 GLU N N 121.51 . 1 42 6 6 SER H H 7.53 . 1 43 6 6 SER HA H 4.40 . 1 44 6 6 SER HB2 H 3.72 . . 45 6 6 SER HB3 H 4.13 . . 46 6 6 SER C C 173.09 . 1 47 6 6 SER CA C 57.63 . 1 48 6 6 SER CB C 63.29 . 1 49 6 6 SER N N 108.68 . 1 50 7 7 ASP H H 7.46 . 1 51 7 7 ASP HA H 4.83 . 1 52 7 7 ASP HB2 H 2.72 . . 53 7 7 ASP HB3 H 2.50 . . 54 7 7 ASP C C 176.66 . 1 55 7 7 ASP CA C 54.82 . 1 56 7 7 ASP CB C 41.33 . 1 57 7 7 ASP N N 122.77 . 1 58 8 8 PHE H H 9.39 . 1 59 8 8 PHE HA H 4.52 . 1 60 8 8 PHE HB2 H 2.71 . . 61 8 8 PHE HB3 H 2.87 . . 62 8 8 PHE C C 170.65 . 1 63 8 8 PHE CA C 57.35 . 1 64 8 8 PHE CB C 40.13 . 1 65 8 8 PHE N N 121.95 . 1 66 9 9 VAL H H 7.09 . 1 67 9 9 VAL HA H 4.09 . 1 68 9 9 VAL HB H 1.60 . 1 69 9 9 VAL HG1 H 0.73 . . 70 9 9 VAL HG2 H 0.76 . . 71 9 9 VAL CA C 61.05 . 1 72 9 9 VAL CB C 30.75 . 1 73 9 9 VAL CG1 C 20.8 . . 74 9 9 VAL CG2 C 21.3 . . 75 9 9 VAL N N 127.90 . 1 76 10 10 CYS H H 7.92 . 1 77 10 10 CYS HA H 4.28 . 1 78 10 10 CYS HB2 H 3.12 . . 79 10 10 CYS HB3 H 3.45 . . 80 10 10 CYS C C 175.56 . 1 81 10 10 CYS CA C 55.36 . 1 82 10 10 CYS CB C 41.83 . 1 83 10 10 CYS N N 126.59 . 1 84 11 11 ASN H H 9.20 . 1 85 11 11 ASN HA H 4.27 . 1 86 11 11 ASN HB2 H 3.07 . . 87 11 11 ASN HB3 H 2.79 . . 88 11 11 ASN HD21 H 7.02 . . 89 11 11 ASN HD22 H 7.76 . . 90 11 11 ASN C C 176.04 . 1 91 11 11 ASN CA C 56.60 . 1 92 11 11 ASN CB C 36.93 . 1 93 11 11 ASN N N 125.17 . 1 94 11 11 ASN ND2 N 111.70 . 1 95 12 12 ASN H H 8.00 . 1 96 12 12 ASN HA H 4.52 . 1 97 12 12 ASN HB2 H 3.26 . . 98 12 12 ASN HB3 H 2.82 . . 99 12 12 ASN HD21 H 6.80 . . 100 12 12 ASN HD22 H 7.76 . . 101 12 12 ASN C C 176.70 . 1 102 12 12 ASN CA C 52.38 . 1 103 12 12 ASN CB C 37.20 . 1 104 12 12 ASN N N 115.30 . 1 105 12 12 ASN ND2 N 109.31 . 1 106 13 13 GLY H H 8.20 . 1 107 13 13 GLY HA2 H 3.27 . . 108 13 13 GLY HA3 H 4.27 . . 109 13 13 GLY C C 172.71 . 1 110 13 13 GLY CA C 44.97 . 1 111 13 13 GLY N N 108.98 . 1 112 14 14 GLN H H 7.16 . 1 113 14 14 GLN HA H 4.09 . 1 114 14 14 GLN HB2 H 2.04 . . 115 14 14 GLN HB3 H 2.04 . . 116 14 14 GLN HG2 H 2.33 . . 117 14 14 GLN HG3 H 2.57 . . 118 14 14 GLN HE21 H 7.75 . . 119 14 14 GLN HE22 H 7.11 . . 120 14 14 GLN C C 171.74 . 1 121 14 14 GLN CA C 56.36 . 1 122 14 14 GLN CB C 29.01 . 1 123 14 14 GLN CG C 33.08 . 1 124 14 14 GLN N N 120.65 . 1 125 14 14 GLN NE2 N 112.10 . 1 126 15 15 CYS H H 8.52 . 1 127 15 15 CYS HA H 5.33 . 1 128 15 15 CYS HB2 H 3.38 . . 129 15 15 CYS HB3 H 2.80 . . 130 15 15 CYS C C 174.42 . 1 131 15 15 CYS CA C 53.79 . 1 132 15 15 CYS CB C 43.20 . 1 133 15 15 CYS N N 123.06 . 1 134 16 16 VAL H H 8.98 . 1 135 16 16 VAL HA H 4.81 . 1 136 16 16 VAL HB H 2.25 . 1 137 16 16 VAL HG1 H 1.01 . . 138 16 16 VAL HG2 H 1.00 . . 139 16 16 VAL CA C 57.93 . 1 140 16 16 VAL CB C 34.73 . 1 141 16 16 VAL CG1 C 19.65 . . 142 16 16 VAL CG2 C 21.96 . . 143 16 16 VAL N N 118.81 . 1 144 17 17 PRO HA H 4.27 . 1 145 17 17 PRO HB2 H 0.70 . . 146 17 17 PRO HB3 H 1.77 . . 147 17 17 PRO HG2 H 0.68 . . 148 17 17 PRO HG3 H 1.25 . . 149 17 17 PRO HD2 H 2.49 . . 150 17 17 PRO HD3 H 3.25 . . 151 17 17 PRO C C 178.41 . 1 152 17 17 PRO CA C 63.40 . 1 153 17 17 PRO CB C 31.65 . 1 154 17 17 PRO CG C 27.18 . 1 155 17 17 PRO CD C 49.98 . 1 156 18 18 SER H H 8.87 . 1 157 18 18 SER HA H 3.95 . 1 158 18 18 SER HB2 H 3.96 . . 159 18 18 SER HB3 H 3.95 . . 160 18 18 SER C C 178.24 . 1 161 18 18 SER CA C 62.22 . 1 162 18 18 SER CB C 62.43 . 1 163 18 18 SER N N 119.96 . 1 164 19 19 ARG H H 8.03 . 1 165 19 19 ARG HA H 4.22 . 1 166 19 19 ARG HB2 H 1.77 . . 167 19 19 ARG HB3 H 1.78 . . 168 19 19 ARG HG2 H 1.35 . . 169 19 19 ARG HG3 H 1.39 . . 170 19 19 ARG HD2 H 3.04 . . 171 19 19 ARG HD3 H 3.04 . . 172 19 19 ARG HH11 H 6.69 . . 173 19 19 ARG HH12 H 6.59 . . 174 19 19 ARG C C 175.94 . 1 175 19 19 ARG CA C 57.52 . 1 176 19 19 ARG CB C 29.41 . 1 177 19 19 ARG CG C 26.89 . 1 178 19 19 ARG CD C 43.15 . 1 179 19 19 ARG N N 119.17 . 1 180 20 20 TRP H H 7.90 . 1 181 20 20 TRP HA H 5.15 . 1 182 20 20 TRP HB2 H 3.04 . . 183 20 20 TRP HB3 H 3.91 . . 184 20 20 TRP HE1 H 9.94 . 1 185 20 20 TRP C C 173.94 . 1 186 20 20 TRP CA C 54.8 . 1 187 20 20 TRP CB C 28.05 . 1 188 20 20 TRP N N 118.49 . 1 189 20 20 TRP NE1 N 126.44 . 1 190 21 21 LYS H H 7.94 . 1 191 21 21 LYS HA H 3.92 . 1 192 21 21 LYS HB2 H 1.76 . . 193 21 21 LYS HB3 H 1.36 . . 194 21 21 LYS HG2 H 1.16 . . 195 21 21 LYS HG3 H 0.69 . . 196 21 21 LYS HD2 H 1.37 . . 197 21 21 LYS HD3 H 1.48 . . 198 21 21 LYS HE2 H 2.60 . . 199 21 21 LYS HE3 H 2.78 . . 200 21 21 LYS HZ H 7.93 . 1 201 21 21 LYS C C 173.47 . 1 202 21 21 LYS CA C 57.40 . 1 203 21 21 LYS CB C 32.82 . 1 204 21 21 LYS CG C 24.59 . 1 205 21 21 LYS CD C 29.7 . 1 206 21 21 LYS CE C 41.58 . 1 207 21 21 LYS N N 125.58 . 1 208 22 22 CYS H H 8.80 . 1 209 22 22 CYS HA H 4.67 . 1 210 22 22 CYS HB2 H 3.22 . . 211 22 22 CYS HB3 H 2.93 . . 212 22 22 CYS C C 174.41 . 1 213 22 22 CYS CA C 55.40 . 1 214 22 22 CYS CB C 36.02 . 1 215 22 22 CYS N N 123.82 . 1 216 23 23 ASP H H 9.73 . 1 217 23 23 ASP HA H 4.71 . 1 218 23 23 ASP HB2 H 3.11 . . 219 23 23 ASP HB3 H 2.43 . . 220 23 23 ASP C C 177.96 . 1 221 23 23 ASP CA C 52.25 . 1 222 23 23 ASP CB C 41.52 . 1 223 23 23 ASP N N 121.70 . 1 224 24 24 GLY H H 9.31 . 1 225 24 24 GLY HA2 H 4.22 . . 226 24 24 GLY HA3 H 3.37 . . 227 24 24 GLY C C 171.51 . 1 228 24 24 GLY CA C 45.57 . 1 229 24 24 GLY N N 111.23 . 1 230 25 25 ASP H H 7.30 . 1 231 25 25 ASP HA H 5.16 . 1 232 25 25 ASP HB2 H 2.30 . . 233 25 25 ASP HB3 H 2.42 . . 234 25 25 ASP CA C 50.57 . 1 235 25 25 ASP CB C 42.49 . 1 236 25 25 ASP N N 119.11 . 1 237 26 26 PRO HA H 4.63 . 1 238 26 26 PRO HB2 H 1.96 . . 239 26 26 PRO HB3 H 2.21 . . 240 26 26 PRO HD2 H 3.77 . . 241 26 26 PRO HD3 H 3.79 . . 242 26 26 PRO C C 172.81 . 1 243 26 26 PRO CA C 62.79 . 1 244 26 26 PRO CB C 30.36 . 1 245 26 26 PRO CD C 50.22 . 1 246 27 27 ASP H H 10.42 . 1 247 27 27 ASP HA H 4.61 . 1 248 27 27 ASP HB2 H 2.84 . . 249 27 27 ASP HB3 H 2.57 . . 250 27 27 ASP C C 178.80 . 1 251 27 27 ASP CA C 56.29 . 1 252 27 27 ASP CB C 44.14 . 1 253 27 27 ASP N N 105.32 . 1 254 28 28 CYS H H 8.43 . 1 255 28 28 CYS HA H 4.46 . 1 256 28 28 CYS HB2 H 3.96 . . 257 28 28 CYS HB3 H 3.06 . . 258 28 28 CYS C C 178.44 . 1 259 28 28 CYS CA C 55.17 . 1 260 28 28 CYS CB C 41.91 . 1 261 28 28 CYS N N 119.34 . 1 262 29 29 GLU H H 9.67 . 1 263 29 29 GLU HA H 3.96 . 1 264 29 29 GLU HB2 H 2.04 . . 265 29 29 GLU CA C 59.58 . 1 266 29 29 GLU N N 128.88 . 1 267 30 30 ASP HA H 4.47 . 1 268 30 30 ASP HB2 H 3.16 . . 269 30 30 ASP HB3 H 2.54 . . 270 30 30 ASP C C 179.03 . 1 271 30 30 ASP CA C 52.92 . 1 272 30 30 ASP CB C 40.66 . 1 273 31 31 GLY H H 8.09 . 1 274 31 31 GLY HA2 H 4.13 . . 275 31 31 GLY HA3 H 3.64 . . 276 31 31 GLY C C 174.38 . 1 277 31 31 GLY CA C 46.00 . 1 278 31 31 GLY N N 107.12 . 1 279 32 32 SER H H 9.00 . 1 280 32 32 SER HA H 3.95 . 1 281 32 32 SER HB2 H 3.96 . . 282 32 32 SER HB3 H 4.14 . . 283 32 32 SER C C 174.60 . 1 284 32 32 SER CA C 63.5 . 1 285 32 32 SER CB C 63.1 . 1 286 32 32 SER N N 117.21 . 1 287 33 33 ASP H H 9.60 . 1 288 33 33 ASP HA H 3.92 . 1 289 33 33 ASP HB2 H 2.42 . . 290 33 33 ASP HB3 H 2.84 . . 291 33 33 ASP C C 172.52 . 1 292 33 33 ASP CA C 54.99 . 1 293 33 33 ASP CB C 39.10 . 1 294 33 33 ASP N N 116.88 . 1 295 34 34 GLU H H 7.42 . 1 296 34 34 GLU HA H 4.83 . 1 297 34 34 GLU HB2 H 1.37 . . 298 34 34 GLU HB3 H 2.43 . . 299 34 34 GLU HG2 H 1.66 . . 300 34 34 GLU HG3 H 1.95 . . 301 34 34 GLU C C 176.20 . 1 302 34 34 GLU CA C 53.48 . 1 303 34 34 GLU CB C 30.17 . 1 304 34 34 GLU CG C 35.57 . 1 305 34 34 GLU N N 114.98 . 1 306 35 35 SER H H 7.04 . 1 307 35 35 SER HA H 4.56 . 1 308 35 35 SER HB2 H 4.19 . . 309 35 35 SER HB3 H 3.95 . . 310 35 35 SER CA C 56.48 . 1 311 35 35 SER CB C 63.45 . 1 312 35 35 SER N N 116.93 . 1 313 36 36 PRO HA H 4.18 . 1 314 36 36 PRO HB2 H 2.28 . . 315 36 36 PRO HB3 H 1.87 . . 316 36 36 PRO HG2 H 1.98 . . 317 36 36 PRO HG3 H 2.11 . . 318 36 36 PRO HD2 H 3.97 . . 319 36 36 PRO HD3 H 3.75 . . 320 36 36 PRO C C 179.26 . 1 321 36 36 PRO CA C 65.26 . 1 322 36 36 PRO CB C 31.78 . 1 323 36 36 PRO CG C 27.63 . 1 324 36 36 PRO CD C 50.69 . 1 325 37 37 GLU H H 8.58 . 1 326 37 37 GLU HA H 4.05 . 1 327 37 37 GLU HB2 H 1.99 . . 328 37 37 GLU HB3 H 1.97 . . 329 37 37 GLU HG2 H 2.39 . . 330 37 37 GLU HG3 H 2.39 . . 331 37 37 GLU C C 178.39 . 1 332 37 37 GLU CA C 59.36 . 1 333 37 37 GLU CB C 29.08 . 1 334 37 37 GLU CG C 36.86 . 1 335 37 37 GLU N N 115.80 . 1 336 38 38 GLN H H 7.39 . 1 337 38 38 GLN HA H 4.31 . 1 338 38 38 GLN HB2 H 2.01 . . 339 38 38 GLN HB3 H 2.01 . . 340 38 38 GLN HG2 H 2.51 . . 341 38 38 GLN HG3 H 2.41 . . 342 38 38 GLN HE21 H 7.72 . . 343 38 38 GLN HE22 H 6.96 . . 344 38 38 GLN C C 177.95 . 1 345 38 38 GLN CA C 56.19 . 1 346 38 38 GLN CB C 29.88 . 1 347 38 38 GLN CG C 33.45 . 1 348 38 38 GLN N N 115.07 . 1 349 38 38 GLN NE2 N 112.14 . 1 350 39 39 CYS H H 7.84 . 1 351 39 39 CYS HA H 4.85 . 1 352 39 39 CYS HB2 H 3.10 . . 353 39 39 CYS HB3 H 2.40 . . 354 39 39 CYS C C 174.56 . 1 355 39 39 CYS CA C 53.60 . 1 356 39 39 CYS CB C 39.03 . 1 357 39 39 CYS N N 115.49 . 1 358 40 40 HIS H H 8.28 . 1 359 40 40 HIS HA H 4.63 . 1 360 40 40 HIS HB2 H 3.17 . . 361 40 40 HIS HB3 H 3.17 . . 362 40 40 HIS C C 173.36 . 1 363 40 40 HIS CA C 55.89 . 1 364 40 40 HIS CB C 29.06 . 1 365 40 40 HIS N N 119.62 . 1 366 41 41 MET H H 8.17 . 1 367 41 41 MET HA H 4.38 . 1 368 41 41 MET HB2 H 1.94 . . 369 41 41 MET HB3 H 1.94 . . 370 41 41 MET HG2 H 2.41 . . 371 41 41 MET HG3 H 2.41 . . 372 41 41 MET HE H 2.00 . 1 373 41 41 MET CA C 55.65 . 1 374 41 41 MET CB C 32.67 . 1 375 41 41 MET CE C 16.6 . 1 376 41 41 MET N N 120.17 . 1 377 42 42 ARG H H 8.25 . 1 378 42 42 ARG HA H 4.37 . 1 379 42 42 ARG HB2 H 1.75 . . 380 42 42 ARG HB3 H 1.78 . . 381 42 42 ARG HG2 H 1.57 . . 382 42 42 ARG HG3 H 1.57 . . 383 42 42 ARG HD2 H 3.12 . . 384 42 42 ARG HD3 H 3.12 . . 385 42 42 ARG C C 175.49 . 1 386 42 42 ARG CA C 55.83 . 1 387 42 42 ARG CB C 30.76 . 1 388 42 42 ARG CG C 27.08 . 1 389 42 42 ARG CD C 43.38 . 1 390 42 42 ARG N N 122.31 . 1 391 43 43 THR H H 8.10 . 1 392 43 43 THR HA H 4.38 . 1 393 43 43 THR HB H 4.12 . 1 394 43 43 THR HG2 H 1.16 . 1 395 43 43 THR C C 175.21 . 1 396 43 43 THR CA C 61.70 . 1 397 43 43 THR CB C 69.79 . 1 398 43 43 THR CG2 C 21.59 . 1 399 43 43 THR N N 115.83 . 1 400 44 44 CYS H H 8.19 . 1 401 44 44 CYS HA H 4.82 . 1 402 44 44 CYS HB2 H 2.50 . . 403 44 44 CYS HB3 H 3.25 . . 404 44 44 CYS C C 173.80 . 1 405 44 44 CYS CA C 52.63 . 1 406 44 44 CYS CB C 38.31 . 1 407 44 44 CYS N N 122.36 . 1 408 45 45 ARG H H 8.57 . 1 409 45 45 ARG HA H 4.22 . 1 410 45 45 ARG HB2 H 1.91 . . 411 45 45 ARG HB3 H 1.32 . . 412 45 45 ARG HG2 H 1.63 . . 413 45 45 ARG HG3 H 1.63 . . 414 45 45 ARG HD2 H 3.07 . . 415 45 45 ARG HD3 H 3.15 . . 416 45 45 ARG C C 176.37 . 1 417 45 45 ARG CA C 55.76 . 1 418 45 45 ARG CB C 31.4 . 1 419 45 45 ARG CG C 27.7 . 1 420 45 45 ARG CD C 43.25 . 1 421 45 45 ARG N N 121.02 . 1 422 46 46 ILE H H 7.98 . 1 423 46 46 ILE HA H 3.84 . 1 424 46 46 ILE HB H 1.62 . 1 425 46 46 ILE HG12 H 1.20 . . 426 46 46 ILE HG13 H 1.20 . . 427 46 46 ILE HG2 H 0.67 . 1 428 46 46 ILE HD1 H 0.68 . 1 429 46 46 ILE CA C 62.93 . 1 430 46 46 ILE CB C 38.1 . 1 431 46 46 ILE CG2 C 16.7 . 1 432 46 46 ILE CD1 C 13.4 . 1 433 46 46 ILE N N 118.46 . 1 434 47 47 HIS H H 8.24 . 1 435 47 47 HIS C C 172.78 . 1 436 47 47 HIS N N 117.81 . 1 437 48 48 GLU H H 7.75 . 1 438 48 48 GLU HA H 4.90 . 1 439 48 48 GLU HB2 H 2.03 . . 440 48 48 GLU HB3 H 1.54 . . 441 48 48 GLU HG2 H 2.51 . . 442 48 48 GLU HG3 H 3.26 . . 443 48 48 GLU C C 175.08 . 1 444 48 48 GLU CA C 54.28 . 1 445 48 48 GLU CB C 34.4 . 1 446 48 48 GLU CG C 38.31 . 1 447 48 48 GLU N N 118.97 . 1 448 49 49 ILE H H 9.18 . 1 449 49 49 ILE HA H 4.52 . 1 450 49 49 ILE HB H 1.79 . 1 451 49 49 ILE HG12 H 0.84 . . 452 49 49 ILE HG13 H 1.37 . . 453 49 49 ILE HG2 H 0.87 . 1 454 49 49 ILE HD1 H 0.84 . 1 455 49 49 ILE C C 172.84 . 1 456 49 49 ILE CA C 58.96 . 1 457 49 49 ILE CB C 41.93 . 1 458 49 49 ILE CG1 C 26.65 . 1 459 49 49 ILE CG2 C 18.31 . 1 460 49 49 ILE CD1 C 14.41 . 1 461 49 49 ILE N N 115.36 . 1 462 50 50 SER H H 8.21 . 1 463 50 50 SER HA H 4.78 . 1 464 50 50 SER HB2 H 3.93 . . 465 50 50 SER HB3 H 3.68 . . 466 50 50 SER C C 176.16 . 1 467 50 50 SER CA C 57.62 . 1 468 50 50 SER CB C 64.33 . 1 469 50 50 SER N N 116.18 . 1 470 51 51 CYS H H 8.06 . 1 471 51 51 CYS HA H 4.55 . 1 472 51 51 CYS HB2 H 3.31 . . 473 51 51 CYS HB3 H 3.06 . . 474 51 51 CYS C C 172.81 . 1 475 51 51 CYS CA C 56.29 . 1 476 51 51 CYS CB C 39.81 . 1 477 51 51 CYS N N 121.98 . 1 478 52 52 GLY H H 8.13 . 1 479 52 52 GLY HA2 H 3.75 . . 480 52 52 GLY HA3 H 4.43 . . 481 52 52 GLY C C 172.80 . 1 482 52 52 GLY CA C 44.96 . 1 483 52 52 GLY N N 107.75 . 1 484 53 53 ALA H H 8.59 . 1 485 53 53 ALA HA H 3.98 . 1 486 53 53 ALA HB H 1.16 . 1 487 53 53 ALA C C 179.31 . 1 488 53 53 ALA CA C 54.03 . 1 489 53 53 ALA CB C 18.63 . 1 490 53 53 ALA N N 122.37 . 1 491 54 54 HIS H H 8.60 . 1 492 54 54 HIS HA H 4.68 . 1 493 54 54 HIS HB2 H 3.09 . . 494 54 54 HIS HB3 H 3.35 . . 495 54 54 HIS C C 172.74 . 1 496 54 54 HIS CA C 54.66 . 1 497 54 54 HIS CB C 28.47 . 1 498 54 54 HIS N N 114.56 . 1 499 55 55 SER H H 7.48 . 1 500 55 55 SER HA H 4.65 . 1 501 55 55 SER HB2 H 3.54 . . 502 55 55 SER HB3 H 3.72 . . 503 55 55 SER C C 174.57 . 1 504 55 55 SER CA C 56.95 . 1 505 55 55 SER CB C 64.32 . 1 506 55 55 SER N N 113.96 . 1 507 56 56 THR H H 8.61 . 1 508 56 56 THR HA H 4.65 . 1 509 56 56 THR HB H 4.38 . 1 510 56 56 THR HG2 H 1.15 . 1 511 56 56 THR C C 172.80 . 1 512 56 56 THR CA C 61.45 . 1 513 56 56 THR CB C 68.81 . 1 514 56 56 THR CG2 C 21.59 . 1 515 56 56 THR N N 115.75 . 1 516 57 57 GLN H H 8.38 . 1 517 57 57 GLN HB2 H 1.93 . . 518 57 57 GLN HB3 H 1.93 . . 519 57 57 GLN HG2 H 2.29 . . 520 57 57 GLN HG3 H 2.41 . . 521 57 57 GLN HE21 H 7.44 . . 522 57 57 GLN HE22 H 6.84 . . 523 57 57 GLN CA C 56.07 . 1 524 57 57 GLN CB C 30.79 . 1 525 57 57 GLN CG C 34.1 . 1 526 57 57 GLN N N 123.16 . 1 527 57 57 GLN NE2 N 111.11 . 1 528 58 58 CYS H H 8.47 . 1 529 58 58 CYS HA H 5.30 . 1 530 58 58 CYS HB2 H 2.65 . . 531 58 58 CYS HB3 H 2.73 . . 532 58 58 CYS CA C 54.40 . 1 533 58 58 CYS CB C 45.27 . 1 534 58 58 CYS N N 124.60 . 1 535 59 59 ILE H H 8.93 . 1 536 59 59 ILE HA H 4.80 . 1 537 59 59 ILE HB H 1.77 . 1 538 59 59 ILE HG12 H 1.43 . . 539 59 59 ILE HG13 H 1.43 . . 540 59 59 ILE HG2 H 0.87 . 1 541 59 59 ILE HD1 H 0.87 . 1 542 59 59 ILE CA C 57.42 . 1 543 59 59 ILE CB C 40.37 . 1 544 59 59 ILE CG2 C 18.1 . 1 545 59 59 ILE CD1 C 15.8 . 1 546 59 59 ILE N N 116.02 . 1 547 60 60 PRO HA H 4.22 . 1 548 60 60 PRO HB2 H 1.99 . . 549 60 60 PRO HB3 H 0.88 . . 550 60 60 PRO HG2 H 0.56 . . 551 60 60 PRO HG3 H 1.21 . . 552 60 60 PRO HD2 H 2.88 . . 553 60 60 PRO HD3 H 1.61 . . 554 60 60 PRO C C 178.29 . 1 555 60 60 PRO CA C 63.00 . 1 556 60 60 PRO CB C 31.83 . 1 557 61 61 VAL H H 8.11 . 1 558 61 61 VAL HA H 3.66 . 1 559 61 61 VAL HB H 1.88 . 1 560 61 61 VAL HG1 H 0.91 . . 561 61 61 VAL HG2 H 0.88 . . 562 61 61 VAL C C 178.08 . 1 563 61 61 VAL CA C 65.23 . 1 564 61 61 VAL CB C 31.85 . 1 565 61 61 VAL CG1 C 20.29 . . 566 61 61 VAL CG2 C 21.8 . . 567 61 61 VAL N N 122.19 . 1 568 62 62 SER H H 7.92 . 1 569 62 62 SER HA H 4.33 . 1 570 62 62 SER HB2 H 4.10 . . 571 62 62 SER HB3 H 3.88 . . 572 62 62 SER C C 174.50 . 1 573 62 62 SER CA C 59.93 . 1 574 62 62 SER CB C 62.92 . 1 575 62 62 SER N N 114.11 . 1 576 63 63 TRP H H 8.02 . 1 577 63 63 TRP HA H 5.22 . 1 578 63 63 TRP HB2 H 3.86 . . 579 63 63 TRP HB3 H 3.12 . . 580 63 63 TRP HE1 H 9.81 . 1 581 63 63 TRP C C 178.71 . 1 582 63 63 TRP CA C 54.79 . 1 583 63 63 TRP CB C 27.99 . 1 584 63 63 TRP N N 120.58 . 1 585 63 63 TRP NE1 N 126.57 . 1 586 64 64 ARG H H 7.97 . 1 587 64 64 ARG HA H 4.41 . 1 588 64 64 ARG HB2 H 1.71 . . 589 64 64 ARG HB3 H 2.16 . . 590 64 64 ARG HG2 H 1.86 . . 591 64 64 ARG HG3 H 1.72 . . 592 64 64 ARG HD2 H 3.37 . . 593 64 64 ARG HD3 H 3.08 . . 594 64 64 ARG C C 173.10 . 1 595 64 64 ARG CA C 56.49 . 1 596 64 64 ARG CB C 30.49 . 1 597 64 64 ARG CG C 27.9 . 1 598 64 64 ARG CD C 43.43 . 1 599 64 64 ARG N N 126.45 . 1 600 65 65 CYS H H 8.90 . 1 601 65 65 CYS HA H 4.79 . 1 602 65 65 CYS HB2 H 3.02 . . 603 65 65 CYS HB3 H 3.29 . . 604 65 65 CYS C C 174.34 . 1 605 65 65 CYS CA C 55.72 . 1 606 65 65 CYS CB C 36.33 . 1 607 65 65 CYS N N 124.06 . 1 608 66 66 ASP H H 9.76 . 1 609 66 66 ASP HA H 4.79 . 1 610 66 66 ASP HB2 H 2.49 . . 611 66 66 ASP HB3 H 3.07 . . 612 66 66 ASP C C 178.50 . 1 613 66 66 ASP CA C 52.19 . 1 614 66 66 ASP CB C 41.74 . 1 615 66 66 ASP N N 121.18 . 1 616 67 67 GLY H H 9.37 . 1 617 67 67 GLY HA2 H 3.39 . . 618 67 67 GLY HA3 H 4.22 . . 619 67 67 GLY C C 171.68 . 1 620 67 67 GLY CA C 45.45 . 1 621 67 67 GLY N N 111.09 . 1 622 68 68 GLU H H 7.42 . 1 623 68 68 GLU HA H 4.54 . 1 624 68 68 GLU HB2 H 1.72 . . 625 68 68 GLU HB3 H 1.69 . . 626 68 68 GLU HG2 H 1.89 . . 627 68 68 GLU HG3 H 1.90 . . 628 68 68 GLU C C 174.88 . 1 629 68 68 GLU CA C 53.63 . 1 630 68 68 GLU CB C 31.45 . 1 631 68 68 GLU CG C 35.1 . 1 632 68 68 GLU N N 118.36 . 1 633 69 69 ASN H H 9.34 . 1 634 69 69 ASN HA H 4.70 . 1 635 69 69 ASN HB2 H 2.66 . . 636 69 69 ASN HB3 H 2.82 . . 637 69 69 ASN HD21 H 7.26 . . 638 69 69 ASN HD22 H 6.65 . . 639 69 69 ASN C C 171.71 . 1 640 69 69 ASN CA C 53.68 . 1 641 69 69 ASN CB C 37.26 . 1 642 69 69 ASN N N 128.03 . 1 643 69 69 ASN ND2 N 110.15 . 1 644 70 70 ASP H H 10.13 . 1 645 70 70 ASP HA H 4.72 . 1 646 70 70 ASP HB2 H 2.67 . . 647 70 70 ASP HB3 H 2.89 . . 648 70 70 ASP C C 177.28 . 1 649 70 70 ASP CA C 56.43 . 1 650 70 70 ASP CB C 44.62 . 1 651 70 70 ASP N N 128.41 . 1 652 71 71 CYS H H 8.29 . 1 653 71 71 CYS HA H 4.78 . 1 654 71 71 CYS HB2 H 3.44 . . 655 71 71 CYS HB3 H 3.04 . . 656 71 71 CYS C C 177.50 . 1 657 71 71 CYS CA C 54.25 . 1 658 71 71 CYS CB C 40.56 . 1 659 71 71 CYS N N 118.18 . 1 660 72 72 ASP H H 9.44 . 1 661 72 72 ASP HA H 4.32 . 1 662 72 72 ASP HB2 H 2.73 . . 663 72 72 ASP HB3 H 2.73 . . 664 72 72 ASP C C 178.17 . 1 665 72 72 ASP CA C 57.74 . 1 666 72 72 ASP CB C 39.81 . 1 667 72 72 ASP N N 127.50 . 1 668 73 73 SER H H 8.55 . 1 669 73 73 SER HA H 4.49 . 1 670 73 73 SER HB2 H 3.96 . . 671 73 73 SER HB3 H 4.06 . . 672 73 73 SER C C 175.78 . 1 673 73 73 SER CA C 57.58 . 1 674 73 73 SER CB C 63.95 . 1 675 73 73 SER N N 112.54 . 1 676 74 74 GLY H H 7.86 . 1 677 74 74 GLY HA2 H 4.06 . . 678 74 74 GLY HA3 H 3.70 . . 679 74 74 GLY CA C 46.01 . 1 680 74 74 GLY N N 107.98 . 1 681 75 75 GLU H H 9.16 . 1 682 75 75 GLU HA H 3.84 . 1 683 75 75 GLU HB2 H 1.91 . . 684 75 75 GLU HB3 H 1.91 . . 685 75 75 GLU C C 177.83 . 1 686 75 75 GLU CA C 60.74 . 1 687 75 75 GLU CB C 29.91 . 1 688 75 75 GLU CG C 37.34 . 1 689 75 75 GLU N N 121.39 . 1 690 76 76 ASP H H 9.50 . 1 691 76 76 ASP HA H 4.38 . 1 692 76 76 ASP HB2 H 2.72 . . 693 76 76 ASP HB3 H 2.72 . . 694 76 76 ASP C C 175.02 . 1 695 76 76 ASP CA C 55.19 . 1 696 76 76 ASP CB C 40.56 . 1 697 76 76 ASP N N 112.27 . 1 698 77 77 GLU H H 7.49 . 1 699 77 77 GLU HA H 4.75 . 1 700 77 77 GLU HB2 H 2.45 . . 701 77 77 GLU HB3 H 1.60 . . 702 77 77 GLU HG2 H 1.95 . . 703 77 77 GLU HG3 H 2.07 . . 704 77 77 GLU C C 175.32 . 1 705 77 77 GLU CA C 54.30 . 1 706 77 77 GLU CB C 29.87 . 1 707 77 77 GLU CG C 37.04 . 1 708 77 77 GLU N N 117.28 . 1 709 78 78 GLU H H 7.06 . 1 710 78 78 GLU HA H 4.35 . 1 711 78 78 GLU HB2 H 1.95 . . 712 78 78 GLU HB3 H 1.95 . . 713 78 78 GLU HG2 H 2.27 . . 714 78 78 GLU HG3 H 2.35 . . 715 78 78 GLU C C 175.67 . 1 716 78 78 GLU CA C 55.56 . 1 717 78 78 GLU CB C 31.41 . 1 718 78 78 GLU CG C 36.15 . 1 719 78 78 GLU N N 120.38 . 1 720 79 79 ASN H H 9.01 . 1 721 79 79 ASN HA H 4.46 . 1 722 79 79 ASN HB2 H 2.83 . . 723 79 79 ASN HB3 H 2.92 . . 724 79 79 ASN HD21 H 7.61 . . 725 79 79 ASN HD22 H 6.92 . . 726 79 79 ASN C C 174.78 . 1 727 79 79 ASN CA C 53.98 . 1 728 79 79 ASN CB C 37.09 . 1 729 79 79 ASN N N 118.12 . 1 730 79 79 ASN ND2 N 114.31 . 1 731 80 80 CYS H H 8.29 . 1 732 80 80 CYS HA H 4.65 . 1 733 80 80 CYS HB2 H 3.09 . . 734 80 80 CYS HB3 H 2.75 . . 735 80 80 CYS C C 175.34 . 1 736 80 80 CYS CA C 55.80 . 1 737 80 80 CYS CB C 40.31 . 1 738 80 80 CYS N N 116.88 . 1 739 81 81 GLY H H 8.50 . 1 740 81 81 GLY HA2 H 3.89 . . 741 81 81 GLY HA3 H 3.89 . . 742 81 81 GLY C C 172.09 . 1 743 81 81 GLY CA C 45.40 . 1 744 81 81 GLY N N 109.79 . 1 745 82 82 ASN H H 8.21 . 1 746 82 82 ASN HA H 4.66 . 1 747 82 82 ASN HB2 H 2.68 . . 748 82 82 ASN HB3 H 2.68 . . 749 82 82 ASN HD21 H 6.83 . . 750 82 82 ASN HD22 H 7.48 . . 751 82 82 ASN C C 173.91 . 1 752 82 82 ASN CA C 53.11 . 1 753 82 82 ASN CB C 38.85 . 1 754 82 82 ASN N N 118.51 . 1 755 82 82 ASN ND2 N 112.91 . 1 756 83 83 ILE H H 8.03 . 1 757 83 83 ILE HA H 4.21 . 1 758 83 83 ILE HB H 1.84 . 1 759 83 83 ILE HG12 H 1.41 . . 760 83 83 ILE HG13 H 0.83 . . 761 83 83 ILE HG2 H 1.13 . 1 762 83 83 ILE HD1 H 0.83 . 1 763 83 83 ILE C C 175.70 . 1 764 83 83 ILE CA C 60.92 . 1 765 83 83 ILE CB C 38.77 . 1 766 83 83 ILE CG1 C 26.2 . 1 767 83 83 ILE CG2 C 17.71 . 1 768 83 83 ILE CD1 C 12.88 . 1 769 83 83 ILE N N 121.33 . 1 770 84 84 THR H H 8.12 . 1 771 84 84 THR HA H 4.31 . 1 772 84 84 THR HB H 4.10 . 1 773 84 84 THR HG2 H 1.13 . 1 774 84 84 THR CA C 61.37 . 1 775 84 84 THR CB C 70.00 . 1 776 84 84 THR CG2 C 21.5 . 1 777 84 84 THR N N 118.91 . 1 778 85 85 CYS H H 8.27 . 1 779 85 85 CYS HA H 4.85 . 1 780 85 85 CYS HB2 H 2.44 . . 781 85 85 CYS HB3 H 3.21 . . 782 85 85 CYS CA C 53.22 . 1 783 85 85 CYS CB C 36.3 . 1 784 85 85 CYS N N 122.49 . 1 785 86 86 SER H H 9.15 . 1 786 86 86 SER HA H 4.66 . 1 787 86 86 SER HB2 H 3.84 . . 788 86 86 SER HB3 H 4.06 . . 789 86 86 SER CA C 57.82 . 1 790 86 86 SER CB C 62.67 . 1 791 86 86 SER N N 121.39 . 1 792 87 87 PRO HA H 4.39 . 1 793 87 87 PRO HB2 H 1.86 . . 794 87 87 PRO HB3 H 2.37 . . 795 87 87 PRO HG2 H 2.06 . . 796 87 87 PRO HG3 H 1.97 . . 797 87 87 PRO HD2 H 3.84 . . 798 87 87 PRO HD3 H 3.76 . . 799 87 87 PRO C C 177.00 . 1 800 87 87 PRO CA C 65.20 . 1 801 87 87 PRO CB C 31.78 . 1 802 87 87 PRO CG C 28.0 . 1 803 87 87 PRO CD C 50.73 . 1 804 88 88 ASP H H 7.93 . 1 805 88 88 ASP HA H 4.68 . 1 806 88 88 ASP HB2 H 2.71 . . 807 88 88 ASP HB3 H 2.56 . . 808 88 88 ASP C C 174.79 . 1 809 88 88 ASP CA C 53.73 . 1 810 88 88 ASP CB C 40.66 . 1 811 88 88 ASP N N 114.08 . 1 812 89 89 GLU H H 7.97 . 1 813 89 89 GLU HA H 4.70 . 1 814 89 89 GLU HB2 H 1.81 . . 815 89 89 GLU HB3 H 2.24 . . 816 89 89 GLU HG2 H 2.12 . . 817 89 89 GLU HG3 H 1.84 . . 818 89 89 GLU C C 173.51 . 1 819 89 89 GLU CA C 55.03 . 1 820 89 89 GLU CB C 33.11 . 1 821 89 89 GLU CG C 36.91 . 1 822 89 89 GLU N N 120.79 . 1 823 90 90 PHE H H 9.43 . 1 824 90 90 PHE HA H 4.55 . 1 825 90 90 PHE HB2 H 2.63 . . 826 90 90 PHE HB3 H 2.63 . . 827 90 90 PHE C C 172.05 . 1 828 90 90 PHE CA C 56.41 . 1 829 90 90 PHE CB C 42.42 . 1 830 90 90 PHE N N 122.77 . 1 831 91 91 THR H H 7.28 . 1 832 91 91 THR HA H 4.53 . 1 833 91 91 THR HB H 3.64 . 1 834 91 91 THR HG2 H 1.06 . 1 835 91 91 THR C C 172.05 . 1 836 91 91 THR CA C 61.10 . 1 837 91 91 THR CB C 68.47 . 1 838 91 91 THR CG2 C 20.55 . 1 839 91 91 THR N N 123.18 . 1 840 92 92 CYS H H 8.90 . 1 841 92 92 CYS HA H 4.66 . 1 842 92 92 CYS HB2 H 3.60 . . 843 92 92 CYS HB3 H 2.99 . . 844 92 92 CYS C C 177.52 . 1 845 92 92 CYS CA C 54.98 . 1 846 92 92 CYS CB C 39.14 . 1 847 92 92 CYS N N 126.11 . 1 848 93 93 SER H H 8.96 . 1 849 93 93 SER HA H 4.15 . 1 850 93 93 SER HB2 H 3.96 . . 851 93 93 SER HB3 H 3.91 . . 852 93 93 SER C C 175.01 . 1 853 93 93 SER CA C 61.97 . 1 854 93 93 SER CB C 62.0 . 1 855 93 93 SER N N 121.91 . 1 856 94 94 SER H H 7.92 . 1 857 94 94 SER HA H 4.20 . 1 858 94 94 SER HB2 H 3.89 . . 859 94 94 SER HB3 H 4.03 . . 860 94 94 SER C C 174.63 . 1 861 94 94 SER CA C 58.65 . 1 862 94 94 SER CB C 64.07 . 1 863 94 94 SER N N 113.13 . 1 864 95 95 GLY H H 8.03 . 1 865 95 95 GLY HA2 H 4.38 . . 866 95 95 GLY HA3 H 3.36 . . 867 95 95 GLY C C 171.48 . 1 868 95 95 GLY CA C 44.84 . 1 869 95 95 GLY N N 111.07 . 1 870 96 96 ARG H H 7.03 . 1 871 96 96 ARG HA H 4.15 . 1 872 96 96 ARG HB2 H 1.64 . . 873 96 96 ARG HB3 H 1.73 . . 874 96 96 ARG HG2 H 1.54 . . 875 96 96 ARG HG3 H 1.64 . . 876 96 96 ARG HD2 H 3.18 . . 877 96 96 ARG HD3 H 3.18 . . 878 96 96 ARG C C 172.54 . 1 879 96 96 ARG CA C 56.45 . 1 880 96 96 ARG CB C 31.59 . 1 881 96 96 ARG CG C 27.13 . 1 882 96 96 ARG CD C 43.51 . 1 883 96 96 ARG N N 119.56 . 1 884 97 97 CYS H H 8.40 . 1 885 97 97 CYS HA H 5.48 . 1 886 97 97 CYS HB2 H 2.86 . . 887 97 97 CYS HB3 H 2.62 . . 888 97 97 CYS C C 175.41 . 1 889 97 97 CYS CA C 53.09 . 1 890 97 97 CYS CB C 40.61 . 1 891 97 97 CYS N N 122.56 . 1 892 98 98 ILE H H 8.92 . 1 893 98 98 ILE HA H 4.95 . 1 894 98 98 ILE HB H 1.96 . 1 895 98 98 ILE HG12 H 1.27 . . 896 98 98 ILE HG13 H 1.55 . . 897 98 98 ILE HG2 H 0.91 . 1 898 98 98 ILE HD1 H 0.81 . 1 899 98 98 ILE C C 174.17 . 1 900 98 98 ILE CA C 58.94 . 1 901 98 98 ILE CB C 43.52 . 1 902 98 98 ILE CG1 C 25.91 . 1 903 98 98 ILE CG2 C 17.40 . 1 904 98 98 ILE CD1 C 16.2 . 1 905 98 98 ILE N N 116.61 . 1 906 99 99 SER H H 8.46 . 1 907 99 99 SER HA H 4.26 . 1 908 99 99 SER HB2 H 3.80 . . 909 99 99 SER HB3 H 3.22 . . 910 99 99 SER HG H 4.67 . 1 911 99 99 SER C C 177.21 . 1 912 99 99 SER CA C 58.97 . 1 913 99 99 SER CB C 63.10 . 1 914 99 99 SER N N 115.32 . 1 915 100 100 ARG H H 8.57 . 1 916 100 100 ARG HA H 4.35 . 1 917 100 100 ARG HB2 H 1.68 . . 918 100 100 ARG HB3 H 1.80 . . 919 100 100 ARG HG2 H 1.64 . . 920 100 100 ARG HG3 H 1.64 . . 921 100 100 ARG HD2 H 3.13 . . 922 100 100 ARG HD3 H 3.19 . . 923 100 100 ARG C C 175.77 . 1 924 100 100 ARG CA C 59.46 . 1 925 100 100 ARG CB C 29.31 . 1 926 100 100 ARG CG C 27.7 . 1 927 100 100 ARG CD C 43.20 . 1 928 100 100 ARG N N 125.72 . 1 929 101 101 ASN H H 8.24 . 1 930 101 101 ASN HA H 4.40 . 1 931 101 101 ASN HB2 H 2.55 . . 932 101 101 ASN HB3 H 2.31 . . 933 101 101 ASN HD21 H 6.65 . . 934 101 101 ASN HD22 H 7.25 . . 935 101 101 ASN C C 175.17 . 1 936 101 101 ASN CA C 54.97 . 1 937 101 101 ASN CB C 37.23 . 1 938 101 101 ASN N N 116.94 . 1 939 101 101 ASN ND2 N 112.54 . 1 940 102 102 PHE H H 7.68 . 1 941 102 102 PHE HA H 4.67 . 1 942 102 102 PHE HB2 H 3.79 . . 943 102 102 PHE HB3 H 2.99 . . 944 102 102 PHE C C 176.76 . 1 945 102 102 PHE CA C 55.28 . 1 946 102 102 PHE CB C 37.50 . 1 947 102 102 PHE N N 115.53 . 1 948 103 103 VAL H H 7.64 . 1 949 103 103 VAL HA H 3.70 . 1 950 103 103 VAL HB H 2.01 . 1 951 103 103 VAL HG1 H 0.72 . . 952 103 103 VAL HG2 H 0.45 . . 953 103 103 VAL C C 173.52 . 1 954 103 103 VAL CA C 63.52 . 1 955 103 103 VAL CB C 31.45 . 1 956 103 103 VAL CG1 C 21.24 . . 957 103 103 VAL CG2 C 23.25 . . 958 103 103 VAL N N 128.61 . 1 959 104 104 CYS H H 8.65 . 1 960 104 104 CYS HA H 4.77 . 1 961 104 104 CYS HB2 H 2.90 . . 962 104 104 CYS HB3 H 3.16 . . 963 104 104 CYS C C 174.28 . 1 964 104 104 CYS CA C 56.09 . 1 965 104 104 CYS CB C 36.02 . 1 966 104 104 CYS N N 124.83 . 1 967 105 105 ASN H H 9.82 . 1 968 105 105 ASN HA H 4.96 . 1 969 105 105 ASN HB2 H 3.35 . . 970 105 105 ASN HB3 H 2.51 . . 971 105 105 ASN HD21 H 8.48 . . 972 105 105 ASN HD22 H 7.74 . . 973 105 105 ASN C C 176.94 . 1 974 105 105 ASN CA C 51.09 . 1 975 105 105 ASN CB C 39.65 . 1 976 105 105 ASN N N 119.50 . 1 977 105 105 ASN ND2 N 118.32 . 1 978 106 106 GLY H H 9.31 . 1 979 106 106 GLY HA2 H 4.08 . . 980 106 106 GLY HA3 H 3.50 . . 981 106 106 GLY C C 171.21 . 1 982 106 106 GLY CA C 45.67 . 1 983 106 106 GLY N N 110.91 . 1 984 107 107 GLN H H 7.04 . 1 985 107 107 GLN HA H 4.59 . 1 986 107 107 GLN HB2 H 1.80 . . 987 107 107 GLN HB3 H 1.80 . . 988 107 107 GLN HG2 H 2.05 . . 989 107 107 GLN HG3 H 2.05 . . 990 107 107 GLN HE21 H 6.63 . . 991 107 107 GLN HE22 H 7.54 . . 992 107 107 GLN C C 173.60 . 1 993 107 107 GLN CA C 53.29 . 1 994 107 107 GLN CB C 31.48 . 1 995 107 107 GLN CG C 33.05 . 1 996 107 107 GLN N N 115.58 . 1 997 107 107 GLN NE2 N 112.44 . 1 998 108 108 ASP H H 9.29 . 1 999 108 108 ASP HA H 4.64 . 1 1000 108 108 ASP HB2 H 2.68 . . 1001 108 108 ASP HB3 H 2.68 . . 1002 108 108 ASP C C 173.69 . 1 1003 108 108 ASP CA C 54.34 . 1 1004 108 108 ASP CB C 39.28 . 1 1005 108 108 ASP N N 129.00 . 1 1006 109 109 ASP H H 9.99 . 1 1007 109 109 ASP HA H 4.65 . 1 1008 109 109 ASP HB2 H 2.50 . . 1009 109 109 ASP HB3 H 2.50 . . 1010 109 109 ASP C C 177.28 . 1 1011 109 109 ASP CA C 56.00 . 1 1012 109 109 ASP CB C 43.57 . 1 1013 109 109 ASP N N 128.19 . 1 1014 110 110 CYS H H 8.41 . 1 1015 110 110 CYS HA H 4.66 . 1 1016 110 110 CYS HB2 H 3.54 . . 1017 110 110 CYS HB3 H 3.13 . . 1018 110 110 CYS CA C 55.62 . 1 1019 110 110 CYS CB C 41.16 . 1 1020 110 110 CYS N N 118.83 . 1 1021 111 111 SER HA H 4.03 . 1 1022 111 111 SER HB2 H 4.03 . . 1023 111 111 SER HB3 H 4.03 . . 1024 111 111 SER HG H 4.68 . 1 1025 111 111 SER C C 171.67 . 1 1026 111 111 SER CA C 62.21 . 1 1027 111 111 SER CB C 62.19 . 1 1028 112 112 ASP H H 7.39 . 1 1029 112 112 ASP HA H 4.72 . 1 1030 112 112 ASP HB2 H 2.49 . . 1031 112 112 ASP HB3 H 3.12 . . 1032 112 112 ASP C C 178.46 . 1 1033 112 112 ASP CA C 52.50 . 1 1034 112 112 ASP CB C 41.88 . 1 1035 112 112 ASP N N 117.43 . 1 1036 113 113 GLY H H 8.71 . 1 1037 113 113 GLY HA2 H 4.00 . . 1038 113 113 GLY HA3 H 3.53 . . 1039 113 113 GLY C C 177.52 . 1 1040 113 113 GLY CA C 46.10 . 1 1041 113 113 GLY N N 109.01 . 1 1042 114 114 SER H H 8.86 . 1 1043 114 114 SER HA H 4.29 . 1 1044 114 114 SER HB2 H 4.04 . . 1045 114 114 SER HB3 H 4.04 . . 1046 114 114 SER HG H 4.66 . 1 1047 114 114 SER C C 174.33 . 1 1048 114 114 SER CA C 61.98 . 1 1049 114 114 SER CB C 62.87 . 1 1050 114 114 SER N N 116.62 . 1 1051 115 115 ASP H H 9.85 . 1 1052 115 115 ASP HA H 3.96 . 1 1053 115 115 ASP HB2 H 2.68 . . 1054 115 115 ASP HB3 H 2.36 . . 1055 115 115 ASP C C 173.87 . 1 1056 115 115 ASP CA C 54.37 . 1 1057 115 115 ASP CB C 40.19 . 1 1058 115 115 ASP N N 115.75 . 1 1059 116 116 GLU H H 7.55 . 1 1060 116 116 GLU HA H 4.60 . 1 1061 116 116 GLU HB2 H 2.45 . . 1062 116 116 GLU HB3 H 1.49 . . 1063 116 116 GLU HG2 H 2.08 . . 1064 116 116 GLU HG3 H 1.91 . . 1065 116 116 GLU C C 175.48 . 1 1066 116 116 GLU CA C 54.30 . 1 1067 116 116 GLU CB C 30.08 . 1 1068 116 116 GLU CG C 36.76 . 1 1069 116 116 GLU N N 117.20 . 1 1070 117 117 LEU H H 6.89 . 1 1071 117 117 LEU HA H 4.28 . 1 1072 117 117 LEU HB2 H 1.64 . . 1073 117 117 LEU HB3 H 1.52 . . 1074 117 117 LEU HG H 1.66 . 1 1075 117 117 LEU HD1 H 0.83 . . 1076 117 117 LEU HD2 H 0.86 . . 1077 117 117 LEU C C 176.63 . 1 1078 117 117 LEU CA C 55.45 . 1 1079 117 117 LEU CB C 43.52 . 1 1080 117 117 LEU CG C 26.52 . 1 1081 117 117 LEU CD1 C 23.25 . . 1082 117 117 LEU CD2 C 24.79 . . 1083 117 117 LEU N N 120.84 . 1 1084 118 118 ASP H H 8.54 . 1 1085 118 118 ASP HA H 4.55 . 1 1086 118 118 ASP HB2 H 2.81 . . 1087 118 118 ASP HB3 H 2.46 . . 1088 118 118 ASP C C 175.14 . 1 1089 118 118 ASP CA C 54.06 . 1 1090 118 118 ASP CB C 39.77 . 1 1091 118 118 ASP N N 119.71 . 1 1092 119 119 CYS H H 7.90 . 1 1093 119 119 CYS HA H 4.66 . 1 1094 119 119 CYS HB2 H 2.59 . . 1095 119 119 CYS HB3 H 3.03 . . 1096 119 119 CYS CA C 54.33 . 1 1097 119 119 CYS CB C 39.82 . 1 1098 119 119 CYS N N 117.29 . 1 1099 120 120 ALA H H 8.33 . 1 1100 120 120 ALA HA H 4.53 . 1 1101 120 120 ALA HB H 1.27 . 1 1102 120 120 ALA CA C 50.89 . 1 1103 120 120 ALA CB C 18.03 . 1 1104 120 120 ALA N N 126.42 . 1 1105 121 121 PRO HA H 4.28 . 1 1106 121 121 PRO HB2 H 2.17 . . 1107 121 121 PRO HB3 H 1.64 . . 1108 121 121 PRO HG2 H 1.92 . . 1109 121 121 PRO HG3 H 1.92 . . 1110 121 121 PRO HD2 H 3.54 . . 1111 121 121 PRO HD3 H 3.72 . . 1112 121 121 PRO CA C 63.57 . 1 1113 121 121 PRO CB C 31.91 . 1 1114 121 121 PRO CG C 27.37 . 1 1115 121 121 PRO CD C 50.45 . 1 stop_ save_